2-chloro-4-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide

C21H20ClFN4O3S — CID 90404525

IUPAC2-chloro-4-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](NC(=O)c3ccc(F)cc3Cl)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C21H20ClFN4O3S/c1-26-12-20(24-13-26)31(29,30)27-10-17(14-5-3-2-4-6-14)19(11-27)25-21(28)16-8-7-15(23)9-18(16)22/h2-9,12-13,17,19H,10-11H2,1H3,(H,25,28)/t17-,19+/m0/s1
InChIKeyFAWGNPGFTDCSAW-PKOBYXMFSA-N
MW462.93 g/mol
LogP2.80
Rot. Bonds5

About 2-chloro-4-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide

2-chloro-4-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide (PubChem CID 90404525) has the molecular formula C21H20ClFN4O3S and a molecular weight of 462.93 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
PubChem CID90404525
Molecular FormulaC21H20ClFN4O3S
Molecular Weight462.93 g/mol
Exact Mass462.09
IUPAC Name2-chloro-4-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](NC(=O)c3ccc(F)cc3Cl)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C21H20ClFN4O3S/c1-26-12-20(24-13-26)31(29,30)27-10-17(14-5-3-2-4-6-14)19(11-27)25-21(28)16-8-7-15(23)9-18(16)22/h2-9,12-13,17,19H,10-11H2,1H3,(H,25,28)/t17-,19+/m0/s1
InChIKeyFAWGNPGFTDCSAW-PKOBYXMFSA-N
XLogP2.80
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dichloro-N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90405959
N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90406554
4-chloro-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90406260
1-(2-chlorophenyl)-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea
CID 90406567
2-cyano-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90405692
(3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90404978
4-cyano-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90404515
N-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406144
4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidin-3-amine
CID 90404613
tert-butyl N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 140653745
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[(2-methylphenyl)methyl]pyrrolidin-3-amine
CID 90405449
N-(3-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404157

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide (CID 90404525) is 2-chloro-4-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide is Cn1cnc(S(=O)(=O)N2C[C@@H](NC(=O)c3ccc(F)cc3Cl)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of 2-chloro-4-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
The InChIKey is FAWGNPGFTDCSAW-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H20ClFN4O3S/c1-26-12-20(24-13-26)31(29,30)27-10-17(14-5-3-2-4-6-14)19(11-27)25-21(28)16-8-7-15(23)9-18(16)22/h2-9,12-13,17,19H,10-11H2,1H3,(H,25,28)/t17-,19+/m0/s1.
What are the key properties of 2-chloro-4-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
2-chloro-4-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide has a molecular weight of 462.93 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide is sourced from PubChem (CID 90404525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).